USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 373 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 28 TYR OH : rot 150:sc=-0.00433 USER MOD Single : A 31 THR OG1 : rot 90:sc= 1.24 USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 MET CE :methyl -170:sc= -5.78 (180deg=-6.33!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN : amide:sc= -1.48 K(o=-1.5,f=-2.2) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN : amide:sc= -0.0525 X(o=-0.052,f=-0.27) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 TYR OH : rot 30:sc= 0 USER MOD Single : A 61 SER OG : rot -45:sc= 0.0192 USER MOD ----------------------------------------------------------------- ATOM 250 N ARG A 19 -11.445 -4.069 6.009 1.00 0.00 N ATOM 251 CA ARG A 19 -11.595 -5.293 5.231 1.00 0.00 C ATOM 252 C ARG A 19 -10.578 -5.343 4.095 1.00 0.00 C ATOM 253 O ARG A 19 -9.871 -6.337 3.924 1.00 0.00 O ATOM 254 CB ARG A 19 -13.013 -5.391 4.664 1.00 0.00 C ATOM 255 CG ARG A 19 -14.063 -5.734 5.708 1.00 0.00 C ATOM 256 CD ARG A 19 -13.908 -7.163 6.206 1.00 0.00 C ATOM 257 NE ARG A 19 -14.857 -7.478 7.270 1.00 0.00 N ATOM 258 CZ ARG A 19 -15.012 -8.695 7.780 1.00 0.00 C ATOM 259 NH1 ARG A 19 -14.283 -9.705 7.326 1.00 0.00 N ATOM 260 NH2 ARG A 19 -15.897 -8.903 8.747 1.00 0.00 N ATOM 0 HA ARG A 19 -11.416 -6.140 5.894 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -13.275 -4.442 4.196 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -13.031 -6.149 3.880 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -13.981 -5.044 6.548 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -15.058 -5.602 5.282 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -14.052 -7.854 5.375 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -12.892 -7.311 6.571 1.00 0.00 H new ATOM 0 HE ARG A 19 -15.432 -6.722 7.642 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -13.601 -9.549 6.584 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -14.404 -10.638 7.719 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -16.459 -8.128 9.099 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -16.015 -9.838 9.138 1.00 0.00 H new ATOM 274 N ARG A 20 -10.510 -4.265 3.320 1.00 0.00 N ATOM 275 CA ARG A 20 -9.580 -4.187 2.199 1.00 0.00 C ATOM 276 C ARG A 20 -8.149 -4.444 2.661 1.00 0.00 C ATOM 277 O ARG A 20 -7.396 -5.168 2.008 1.00 0.00 O ATOM 278 CB ARG A 20 -9.672 -2.816 1.527 1.00 0.00 C ATOM 279 CG ARG A 20 -11.076 -2.454 1.071 1.00 0.00 C ATOM 280 CD ARG A 20 -11.146 -1.022 0.565 1.00 0.00 C ATOM 281 NE ARG A 20 -10.860 -0.932 -0.864 1.00 0.00 N ATOM 282 CZ ARG A 20 -11.732 -1.260 -1.811 1.00 0.00 C ATOM 283 NH1 ARG A 20 -12.939 -1.698 -1.481 1.00 0.00 N ATOM 284 NH2 ARG A 20 -11.397 -1.151 -3.090 1.00 0.00 N ATOM 0 H ARG A 20 -11.087 -3.434 3.448 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.854 -4.957 1.478 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -9.318 -2.055 2.223 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.003 -2.797 0.666 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.390 -3.136 0.281 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.773 -2.583 1.899 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -12.138 -0.616 0.762 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.434 -0.407 1.117 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.940 -0.599 -1.151 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -13.199 -1.784 -0.499 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -13.607 -1.949 -2.210 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.469 -0.815 -3.347 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.068 -1.403 -3.816 1.00 0.00 H new ATOM 298 N ILE A 21 -7.781 -3.848 3.790 1.00 0.00 N ATOM 299 CA ILE A 21 -6.440 -4.013 4.338 1.00 0.00 C ATOM 300 C ILE A 21 -6.181 -5.464 4.729 1.00 0.00 C ATOM 301 O ILE A 21 -5.095 -5.994 4.499 1.00 0.00 O ATOM 302 CB ILE A 21 -6.222 -3.114 5.570 1.00 0.00 C ATOM 303 CG1 ILE A 21 -6.509 -1.653 5.219 1.00 0.00 C ATOM 304 CG2 ILE A 21 -4.802 -3.270 6.093 1.00 0.00 C ATOM 305 CD1 ILE A 21 -6.328 -0.705 6.385 1.00 0.00 C ATOM 0 H ILE A 21 -8.392 -3.247 4.343 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.740 -3.720 3.555 1.00 0.00 H new ATOM 0 HB ILE A 21 -6.914 -3.422 6.354 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.850 -1.347 4.406 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.531 -1.570 4.849 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.662 -2.629 6.963 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.631 -4.309 6.376 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -4.094 -2.984 5.315 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.548 0.313 6.064 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.006 -0.986 7.191 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -5.299 -0.759 6.741 1.00 0.00 H new ATOM 317 N GLU A 22 -7.188 -6.100 5.320 1.00 0.00 N ATOM 318 CA GLU A 22 -7.068 -7.491 5.742 1.00 0.00 C ATOM 319 C GLU A 22 -6.707 -8.388 4.562 1.00 0.00 C ATOM 320 O GLU A 22 -5.630 -8.984 4.527 1.00 0.00 O ATOM 321 CB GLU A 22 -8.375 -7.968 6.379 1.00 0.00 C ATOM 322 CG GLU A 22 -8.452 -7.713 7.875 1.00 0.00 C ATOM 323 CD GLU A 22 -7.735 -8.775 8.685 1.00 0.00 C ATOM 324 OE1 GLU A 22 -7.980 -9.975 8.440 1.00 0.00 O ATOM 325 OE2 GLU A 22 -6.929 -8.406 9.565 1.00 0.00 O ATOM 0 H GLU A 22 -8.094 -5.675 5.517 1.00 0.00 H new ATOM 0 HA GLU A 22 -6.269 -7.553 6.481 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -9.211 -7.468 5.890 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -8.491 -9.036 6.195 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -8.018 -6.738 8.096 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -9.498 -7.673 8.180 1.00 0.00 H new ATOM 332 N VAL A 23 -7.616 -8.481 3.596 1.00 0.00 N ATOM 333 CA VAL A 23 -7.395 -9.304 2.414 1.00 0.00 C ATOM 334 C VAL A 23 -6.057 -8.978 1.760 1.00 0.00 C ATOM 335 O VAL A 23 -5.328 -9.873 1.333 1.00 0.00 O ATOM 336 CB VAL A 23 -8.520 -9.115 1.379 1.00 0.00 C ATOM 337 CG1 VAL A 23 -8.272 -9.985 0.156 1.00 0.00 C ATOM 338 CG2 VAL A 23 -9.873 -9.427 2.001 1.00 0.00 C ATOM 0 H VAL A 23 -8.513 -7.996 3.610 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.390 -10.342 2.748 1.00 0.00 H new ATOM 0 HB VAL A 23 -8.525 -8.073 1.058 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.077 -9.838 -0.564 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.322 -9.708 -0.301 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.240 -11.033 0.455 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.657 -9.288 1.256 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.883 -10.459 2.351 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -10.050 -8.757 2.842 1.00 0.00 H new ATOM 348 N ALA A 24 -5.740 -7.689 1.684 1.00 0.00 N ATOM 349 CA ALA A 24 -4.489 -7.244 1.084 1.00 0.00 C ATOM 350 C ALA A 24 -3.288 -7.789 1.850 1.00 0.00 C ATOM 351 O ALA A 24 -2.355 -8.332 1.258 1.00 0.00 O ATOM 352 CB ALA A 24 -4.439 -5.724 1.032 1.00 0.00 C ATOM 0 H ALA A 24 -6.333 -6.935 2.031 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.445 -7.633 0.067 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.499 -5.406 0.581 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.272 -5.353 0.434 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.511 -5.323 2.043 1.00 0.00 H new ATOM 358 N LEU A 25 -3.318 -7.640 3.170 1.00 0.00 N ATOM 359 CA LEU A 25 -2.231 -8.117 4.018 1.00 0.00 C ATOM 360 C LEU A 25 -2.003 -9.612 3.822 1.00 0.00 C ATOM 361 O LEU A 25 -0.888 -10.047 3.532 1.00 0.00 O ATOM 362 CB LEU A 25 -2.539 -7.825 5.488 1.00 0.00 C ATOM 363 CG LEU A 25 -2.030 -6.488 6.027 1.00 0.00 C ATOM 364 CD1 LEU A 25 -2.454 -6.300 7.476 1.00 0.00 C ATOM 365 CD2 LEU A 25 -0.516 -6.401 5.897 1.00 0.00 C ATOM 0 H LEU A 25 -4.083 -7.193 3.676 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.321 -7.589 3.732 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.620 -7.862 5.626 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.112 -8.624 6.094 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.472 -5.688 5.434 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.083 -5.343 7.843 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -3.542 -6.316 7.542 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.042 -7.106 8.083 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.172 -5.443 6.286 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.055 -7.209 6.465 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.235 -6.489 4.847 1.00 0.00 H new ATOM 377 N ILE A 26 -3.066 -10.393 3.979 1.00 0.00 N ATOM 378 CA ILE A 26 -2.983 -11.839 3.816 1.00 0.00 C ATOM 379 C ILE A 26 -2.386 -12.206 2.462 1.00 0.00 C ATOM 380 O ILE A 26 -1.376 -12.905 2.387 1.00 0.00 O ATOM 381 CB ILE A 26 -4.366 -12.502 3.951 1.00 0.00 C ATOM 382 CG1 ILE A 26 -4.979 -12.180 5.316 1.00 0.00 C ATOM 383 CG2 ILE A 26 -4.254 -14.007 3.757 1.00 0.00 C ATOM 384 CD1 ILE A 26 -6.409 -11.694 5.236 1.00 0.00 C ATOM 0 H ILE A 26 -3.996 -10.048 4.219 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.333 -12.209 4.609 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.020 -12.103 3.176 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.941 -13.072 5.942 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.372 -11.420 5.808 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.240 -14.461 3.855 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.855 -14.217 2.765 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.586 -14.422 4.512 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -6.779 -11.485 6.240 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.451 -10.784 4.637 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.029 -12.462 4.773 1.00 0.00 H new ATOM 396 N GLU A 27 -3.017 -11.728 1.394 1.00 0.00 N ATOM 397 CA GLU A 27 -2.547 -12.005 0.042 1.00 0.00 C ATOM 398 C GLU A 27 -1.065 -11.667 -0.099 1.00 0.00 C ATOM 399 O GLU A 27 -0.295 -12.432 -0.681 1.00 0.00 O ATOM 400 CB GLU A 27 -3.362 -11.208 -0.979 1.00 0.00 C ATOM 401 CG GLU A 27 -4.769 -11.744 -1.186 1.00 0.00 C ATOM 402 CD GLU A 27 -4.786 -13.068 -1.925 1.00 0.00 C ATOM 403 OE1 GLU A 27 -4.485 -13.074 -3.138 1.00 0.00 O ATOM 404 OE2 GLU A 27 -5.099 -14.097 -1.292 1.00 0.00 O ATOM 0 H GLU A 27 -3.854 -11.147 1.439 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.679 -13.070 -0.150 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.422 -10.170 -0.653 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.836 -11.212 -1.934 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -5.253 -11.867 -0.217 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.354 -11.013 -1.744 1.00 0.00 H new ATOM 411 N TYR A 28 -0.673 -10.517 0.437 1.00 0.00 N ATOM 412 CA TYR A 28 0.715 -10.075 0.369 1.00 0.00 C ATOM 413 C TYR A 28 1.640 -11.080 1.048 1.00 0.00 C ATOM 414 O TYR A 28 2.615 -11.542 0.456 1.00 0.00 O ATOM 415 CB TYR A 28 0.867 -8.701 1.023 1.00 0.00 C ATOM 416 CG TYR A 28 2.156 -7.998 0.661 1.00 0.00 C ATOM 417 CD1 TYR A 28 2.586 -7.930 -0.658 1.00 0.00 C ATOM 418 CD2 TYR A 28 2.944 -7.403 1.639 1.00 0.00 C ATOM 419 CE1 TYR A 28 3.764 -7.289 -0.993 1.00 0.00 C ATOM 420 CE2 TYR A 28 4.122 -6.759 1.312 1.00 0.00 C ATOM 421 CZ TYR A 28 4.527 -6.705 -0.005 1.00 0.00 C ATOM 422 OH TYR A 28 5.701 -6.066 -0.334 1.00 0.00 O ATOM 0 H TYR A 28 -1.297 -9.873 0.924 1.00 0.00 H new ATOM 0 HA TYR A 28 0.996 -10.002 -0.682 1.00 0.00 H new ATOM 0 HB2 TYR A 28 0.026 -8.073 0.730 1.00 0.00 H new ATOM 0 HB3 TYR A 28 0.817 -8.816 2.106 1.00 0.00 H new ATOM 0 HD1 TYR A 28 1.990 -8.386 -1.435 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.630 -7.445 2.672 1.00 0.00 H new ATOM 0 HE1 TYR A 28 4.085 -7.246 -2.023 1.00 0.00 H new ATOM 0 HE2 TYR A 28 4.722 -6.300 2.084 1.00 0.00 H new ATOM 0 HH TYR A 28 5.868 -5.341 0.303 1.00 0.00 H new ATOM 432 N ARG A 29 1.325 -11.415 2.295 1.00 0.00 N ATOM 433 CA ARG A 29 2.127 -12.364 3.057 1.00 0.00 C ATOM 434 C ARG A 29 2.343 -13.651 2.266 1.00 0.00 C ATOM 435 O ARG A 29 3.477 -14.088 2.070 1.00 0.00 O ATOM 436 CB ARG A 29 1.451 -12.681 4.392 1.00 0.00 C ATOM 437 CG ARG A 29 2.427 -13.053 5.496 1.00 0.00 C ATOM 438 CD ARG A 29 1.701 -13.553 6.736 1.00 0.00 C ATOM 439 NE ARG A 29 2.616 -14.160 7.698 1.00 0.00 N ATOM 440 CZ ARG A 29 2.299 -14.395 8.967 1.00 0.00 C ATOM 441 NH1 ARG A 29 1.096 -14.076 9.423 1.00 0.00 N ATOM 442 NH2 ARG A 29 3.187 -14.951 9.781 1.00 0.00 N ATOM 0 H ARG A 29 0.520 -11.043 2.799 1.00 0.00 H new ATOM 0 HA ARG A 29 3.098 -11.908 3.249 1.00 0.00 H new ATOM 0 HB2 ARG A 29 0.869 -11.816 4.709 1.00 0.00 H new ATOM 0 HB3 ARG A 29 0.749 -13.502 4.248 1.00 0.00 H new ATOM 0 HG2 ARG A 29 3.108 -13.824 5.136 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.035 -12.186 5.754 1.00 0.00 H new ATOM 0 HD2 ARG A 29 1.177 -12.722 7.209 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.945 -14.282 6.444 1.00 0.00 H new ATOM 0 HE ARG A 29 3.550 -14.418 7.379 1.00 0.00 H new ATOM 0 HH11 ARG A 29 0.411 -13.649 8.799 1.00 0.00 H new ATOM 0 HH12 ARG A 29 0.855 -14.257 10.397 1.00 0.00 H new ATOM 0 HH21 ARG A 29 4.113 -15.198 9.433 1.00 0.00 H new ATOM 0 HH22 ARG A 29 2.943 -15.131 10.755 1.00 0.00 H new ATOM 456 N GLU A 30 1.247 -14.253 1.815 1.00 0.00 N ATOM 457 CA GLU A 30 1.317 -15.491 1.046 1.00 0.00 C ATOM 458 C GLU A 30 2.233 -15.329 -0.163 1.00 0.00 C ATOM 459 O GLU A 30 3.104 -16.162 -0.414 1.00 0.00 O ATOM 460 CB GLU A 30 -0.081 -15.913 0.589 1.00 0.00 C ATOM 461 CG GLU A 30 -1.000 -16.312 1.731 1.00 0.00 C ATOM 462 CD GLU A 30 -0.404 -17.396 2.608 1.00 0.00 C ATOM 463 OE1 GLU A 30 0.375 -18.220 2.087 1.00 0.00 O ATOM 464 OE2 GLU A 30 -0.718 -17.419 3.817 1.00 0.00 O ATOM 0 H GLU A 30 0.301 -13.904 1.968 1.00 0.00 H new ATOM 0 HA GLU A 30 1.730 -16.267 1.691 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.537 -15.091 0.037 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.009 -16.750 -0.103 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.217 -15.435 2.341 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.949 -16.660 1.324 1.00 0.00 H new ATOM 471 N THR A 31 2.029 -14.250 -0.913 1.00 0.00 N ATOM 472 CA THR A 31 2.833 -13.978 -2.097 1.00 0.00 C ATOM 473 C THR A 31 4.315 -13.895 -1.748 1.00 0.00 C ATOM 474 O THR A 31 5.166 -14.392 -2.486 1.00 0.00 O ATOM 475 CB THR A 31 2.403 -12.666 -2.780 1.00 0.00 C ATOM 476 OG1 THR A 31 0.984 -12.657 -2.973 1.00 0.00 O ATOM 477 CG2 THR A 31 3.104 -12.498 -4.120 1.00 0.00 C ATOM 0 H THR A 31 1.313 -13.550 -0.720 1.00 0.00 H new ATOM 0 HA THR A 31 2.671 -14.807 -2.786 1.00 0.00 H new ATOM 0 HB THR A 31 2.687 -11.835 -2.134 1.00 0.00 H new ATOM 0 HG1 THR A 31 0.549 -12.264 -2.187 1.00 0.00 H new ATOM 0 HG21 THR A 31 2.784 -11.565 -4.583 1.00 0.00 H new ATOM 0 HG22 THR A 31 4.183 -12.476 -3.966 1.00 0.00 H new ATOM 0 HG23 THR A 31 2.848 -13.333 -4.772 1.00 0.00 H new ATOM 485 N LEU A 32 4.617 -13.263 -0.619 1.00 0.00 N ATOM 486 CA LEU A 32 5.997 -13.115 -0.172 1.00 0.00 C ATOM 487 C LEU A 32 6.624 -14.474 0.121 1.00 0.00 C ATOM 488 O LEU A 32 7.748 -14.752 -0.296 1.00 0.00 O ATOM 489 CB LEU A 32 6.057 -12.234 1.078 1.00 0.00 C ATOM 490 CG LEU A 32 5.744 -10.752 0.869 1.00 0.00 C ATOM 491 CD1 LEU A 32 5.843 -9.995 2.185 1.00 0.00 C ATOM 492 CD2 LEU A 32 6.683 -10.149 -0.166 1.00 0.00 C ATOM 0 H LEU A 32 3.925 -12.845 0.003 1.00 0.00 H new ATOM 0 HA LEU A 32 6.563 -12.639 -0.973 1.00 0.00 H new ATOM 0 HB2 LEU A 32 5.358 -12.632 1.813 1.00 0.00 H new ATOM 0 HB3 LEU A 32 7.055 -12.317 1.509 1.00 0.00 H new ATOM 0 HG LEU A 32 4.723 -10.665 0.498 1.00 0.00 H new ATOM 0 HD11 LEU A 32 5.617 -8.942 2.017 1.00 0.00 H new ATOM 0 HD12 LEU A 32 5.130 -10.410 2.898 1.00 0.00 H new ATOM 0 HD13 LEU A 32 6.853 -10.090 2.584 1.00 0.00 H new ATOM 0 HD21 LEU A 32 6.446 -9.094 -0.302 1.00 0.00 H new ATOM 0 HD22 LEU A 32 7.713 -10.248 0.176 1.00 0.00 H new ATOM 0 HD23 LEU A 32 6.564 -10.673 -1.114 1.00 0.00 H new ATOM 504 N GLU A 33 5.888 -15.318 0.838 1.00 0.00 N ATOM 505 CA GLU A 33 6.372 -16.649 1.184 1.00 0.00 C ATOM 506 C GLU A 33 6.628 -17.478 -0.071 1.00 0.00 C ATOM 507 O GLU A 33 7.614 -18.210 -0.154 1.00 0.00 O ATOM 508 CB GLU A 33 5.363 -17.365 2.084 1.00 0.00 C ATOM 509 CG GLU A 33 5.473 -16.978 3.549 1.00 0.00 C ATOM 510 CD GLU A 33 4.682 -17.899 4.457 1.00 0.00 C ATOM 511 OE1 GLU A 33 3.438 -17.785 4.479 1.00 0.00 O ATOM 512 OE2 GLU A 33 5.305 -18.734 5.145 1.00 0.00 O ATOM 0 H GLU A 33 4.955 -15.103 1.190 1.00 0.00 H new ATOM 0 HA GLU A 33 7.313 -16.537 1.723 1.00 0.00 H new ATOM 0 HB2 GLU A 33 4.355 -17.144 1.733 1.00 0.00 H new ATOM 0 HB3 GLU A 33 5.504 -18.442 1.990 1.00 0.00 H new ATOM 0 HG2 GLU A 33 6.521 -16.993 3.847 1.00 0.00 H new ATOM 0 HG3 GLU A 33 5.119 -15.955 3.678 1.00 0.00 H new ATOM 519 N GLU A 34 5.732 -17.358 -1.046 1.00 0.00 N ATOM 520 CA GLU A 34 5.860 -18.097 -2.296 1.00 0.00 C ATOM 521 C GLU A 34 6.907 -17.456 -3.203 1.00 0.00 C ATOM 522 O GLU A 34 7.458 -18.109 -4.089 1.00 0.00 O ATOM 523 CB GLU A 34 4.513 -18.159 -3.019 1.00 0.00 C ATOM 524 CG GLU A 34 3.586 -19.239 -2.488 1.00 0.00 C ATOM 525 CD GLU A 34 2.587 -19.713 -3.526 1.00 0.00 C ATOM 526 OE1 GLU A 34 2.193 -18.898 -4.386 1.00 0.00 O ATOM 527 OE2 GLU A 34 2.201 -20.900 -3.478 1.00 0.00 O ATOM 0 H GLU A 34 4.910 -16.756 -0.994 1.00 0.00 H new ATOM 0 HA GLU A 34 6.183 -19.110 -2.057 1.00 0.00 H new ATOM 0 HB2 GLU A 34 4.018 -17.192 -2.931 1.00 0.00 H new ATOM 0 HB3 GLU A 34 4.688 -18.332 -4.081 1.00 0.00 H new ATOM 0 HG2 GLU A 34 4.180 -20.087 -2.147 1.00 0.00 H new ATOM 0 HG3 GLU A 34 3.049 -18.857 -1.620 1.00 0.00 H new ATOM 534 N GLN A 35 7.175 -16.175 -2.973 1.00 0.00 N ATOM 535 CA GLN A 35 8.154 -15.445 -3.770 1.00 0.00 C ATOM 536 C GLN A 35 9.574 -15.878 -3.417 1.00 0.00 C ATOM 537 O GLN A 35 10.536 -15.481 -4.074 1.00 0.00 O ATOM 538 CB GLN A 35 7.999 -13.939 -3.554 1.00 0.00 C ATOM 539 CG GLN A 35 7.156 -13.255 -4.618 1.00 0.00 C ATOM 540 CD GLN A 35 7.667 -11.872 -4.968 1.00 0.00 C ATOM 541 OE1 GLN A 35 8.639 -11.726 -5.710 1.00 0.00 O ATOM 542 NE2 GLN A 35 7.014 -10.846 -4.435 1.00 0.00 N ATOM 0 H GLN A 35 6.728 -15.621 -2.242 1.00 0.00 H new ATOM 0 HA GLN A 35 7.974 -15.674 -4.820 1.00 0.00 H new ATOM 0 HB2 GLN A 35 7.547 -13.765 -2.577 1.00 0.00 H new ATOM 0 HB3 GLN A 35 8.987 -13.480 -3.535 1.00 0.00 H new ATOM 0 HG2 GLN A 35 7.142 -13.871 -5.517 1.00 0.00 H new ATOM 0 HG3 GLN A 35 6.127 -13.180 -4.268 1.00 0.00 H new ATOM 0 HE21 GLN A 35 6.213 -11.012 -3.825 1.00 0.00 H new ATOM 0 HE22 GLN A 35 7.313 -9.892 -4.635 1.00 0.00 H new ATOM 551 N GLY A 36 9.697 -16.694 -2.374 1.00 0.00 N ATOM 552 CA GLY A 36 11.002 -17.166 -1.952 1.00 0.00 C ATOM 553 C GLY A 36 11.361 -16.704 -0.554 1.00 0.00 C ATOM 554 O GLY A 36 12.285 -17.234 0.064 1.00 0.00 O ATOM 0 H GLY A 36 8.916 -17.036 -1.814 1.00 0.00 H new ATOM 0 HA2 GLY A 36 11.020 -18.255 -1.987 1.00 0.00 H new ATOM 0 HA3 GLY A 36 11.757 -16.812 -2.654 1.00 0.00 H new ATOM 558 N MET A 37 10.631 -15.714 -0.053 1.00 0.00 N ATOM 559 CA MET A 37 10.878 -15.181 1.282 1.00 0.00 C ATOM 560 C MET A 37 10.760 -16.277 2.335 1.00 0.00 C ATOM 561 O MET A 37 9.670 -16.785 2.599 1.00 0.00 O ATOM 562 CB MET A 37 9.895 -14.051 1.593 1.00 0.00 C ATOM 563 CG MET A 37 9.869 -12.959 0.536 1.00 0.00 C ATOM 564 SD MET A 37 10.624 -11.423 1.104 1.00 0.00 S ATOM 565 CE MET A 37 9.513 -10.971 2.434 1.00 0.00 C ATOM 0 H MET A 37 9.863 -15.264 -0.551 1.00 0.00 H new ATOM 0 HA MET A 37 11.894 -14.786 1.306 1.00 0.00 H new ATOM 0 HB2 MET A 37 8.894 -14.470 1.696 1.00 0.00 H new ATOM 0 HB3 MET A 37 10.156 -13.608 2.554 1.00 0.00 H new ATOM 0 HG2 MET A 37 10.392 -13.308 -0.354 1.00 0.00 H new ATOM 0 HG3 MET A 37 8.837 -12.766 0.244 1.00 0.00 H new ATOM 0 HE1 MET A 37 9.739 -9.959 2.769 1.00 0.00 H new ATOM 0 HE2 MET A 37 8.483 -11.014 2.079 1.00 0.00 H new ATOM 0 HE3 MET A 37 9.639 -11.665 3.265 1.00 0.00 H new ATOM 575 N LYS A 38 11.889 -16.639 2.935 1.00 0.00 N ATOM 576 CA LYS A 38 11.914 -17.675 3.961 1.00 0.00 C ATOM 577 C LYS A 38 12.484 -17.133 5.268 1.00 0.00 C ATOM 578 O LYS A 38 13.137 -17.857 6.018 1.00 0.00 O ATOM 579 CB LYS A 38 12.743 -18.871 3.487 1.00 0.00 C ATOM 580 CG LYS A 38 12.187 -19.542 2.243 1.00 0.00 C ATOM 581 CD LYS A 38 11.559 -20.887 2.568 1.00 0.00 C ATOM 582 CE LYS A 38 11.430 -21.756 1.327 1.00 0.00 C ATOM 583 NZ LYS A 38 10.415 -21.221 0.378 1.00 0.00 N ATOM 0 H LYS A 38 12.800 -16.230 2.728 1.00 0.00 H new ATOM 0 HA LYS A 38 10.889 -17.999 4.140 1.00 0.00 H new ATOM 0 HB2 LYS A 38 13.762 -18.539 3.286 1.00 0.00 H new ATOM 0 HB3 LYS A 38 12.799 -19.605 4.291 1.00 0.00 H new ATOM 0 HG2 LYS A 38 11.442 -18.894 1.781 1.00 0.00 H new ATOM 0 HG3 LYS A 38 12.986 -19.679 1.515 1.00 0.00 H new ATOM 0 HD2 LYS A 38 12.165 -21.402 3.313 1.00 0.00 H new ATOM 0 HD3 LYS A 38 10.574 -20.733 3.010 1.00 0.00 H new ATOM 0 HE2 LYS A 38 12.396 -21.820 0.827 1.00 0.00 H new ATOM 0 HE3 LYS A 38 11.155 -22.769 1.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 10.357 -21.842 -0.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 9.487 -21.183 0.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 10.691 -20.264 0.078 1.00 0.00 H new ATOM 597 N ASN A 39 12.231 -15.856 5.534 1.00 0.00 N ATOM 598 CA ASN A 39 12.718 -15.217 6.751 1.00 0.00 C ATOM 599 C ASN A 39 11.641 -14.332 7.370 1.00 0.00 C ATOM 600 O ASN A 39 10.813 -13.742 6.676 1.00 0.00 O ATOM 601 CB ASN A 39 13.967 -14.386 6.451 1.00 0.00 C ATOM 602 CG ASN A 39 15.159 -14.812 7.286 1.00 0.00 C ATOM 603 OD1 ASN A 39 15.312 -15.988 7.616 1.00 0.00 O ATOM 604 ND2 ASN A 39 16.011 -13.854 7.633 1.00 0.00 N ATOM 0 H ASN A 39 11.691 -15.243 4.923 1.00 0.00 H new ATOM 0 HA ASN A 39 12.974 -16.000 7.465 1.00 0.00 H new ATOM 0 HB2 ASN A 39 14.216 -14.478 5.394 1.00 0.00 H new ATOM 0 HB3 ASN A 39 13.753 -13.334 6.638 1.00 0.00 H new ATOM 0 HD21 ASN A 39 16.831 -14.080 8.195 1.00 0.00 H new ATOM 0 HD22 ASN A 39 15.845 -12.892 7.337 1.00 0.00 H new ATOM 611 N PRO A 40 11.651 -14.235 8.708 1.00 0.00 N ATOM 612 CA PRO A 40 10.683 -13.422 9.450 1.00 0.00 C ATOM 613 C PRO A 40 10.900 -11.927 9.242 1.00 0.00 C ATOM 614 O PRO A 40 9.958 -11.189 8.955 1.00 0.00 O ATOM 615 CB PRO A 40 10.945 -13.803 10.909 1.00 0.00 C ATOM 616 CG PRO A 40 12.363 -14.261 10.932 1.00 0.00 C ATOM 617 CD PRO A 40 12.610 -14.910 9.599 1.00 0.00 C ATOM 0 HA PRO A 40 9.660 -13.608 9.124 1.00 0.00 H new ATOM 0 HB2 PRO A 40 10.793 -12.953 11.574 1.00 0.00 H new ATOM 0 HB3 PRO A 40 10.269 -14.591 11.240 1.00 0.00 H new ATOM 0 HG2 PRO A 40 13.041 -13.423 11.089 1.00 0.00 H new ATOM 0 HG3 PRO A 40 12.532 -14.965 11.746 1.00 0.00 H new ATOM 0 HD2 PRO A 40 13.638 -14.766 9.266 1.00 0.00 H new ATOM 0 HD3 PRO A 40 12.435 -15.985 9.637 1.00 0.00 H new ATOM 625 N GLU A 41 12.146 -11.489 9.388 1.00 0.00 N ATOM 626 CA GLU A 41 12.486 -10.081 9.215 1.00 0.00 C ATOM 627 C GLU A 41 11.999 -9.566 7.864 1.00 0.00 C ATOM 628 O GLU A 41 11.321 -8.542 7.787 1.00 0.00 O ATOM 629 CB GLU A 41 13.997 -9.879 9.337 1.00 0.00 C ATOM 630 CG GLU A 41 14.565 -10.319 10.676 1.00 0.00 C ATOM 631 CD GLU A 41 14.051 -9.481 11.831 1.00 0.00 C ATOM 632 OE1 GLU A 41 13.462 -8.411 11.572 1.00 0.00 O ATOM 633 OE2 GLU A 41 14.237 -9.896 12.994 1.00 0.00 O ATOM 0 H GLU A 41 12.937 -12.088 9.626 1.00 0.00 H new ATOM 0 HA GLU A 41 11.987 -9.514 10.001 1.00 0.00 H new ATOM 0 HB2 GLU A 41 14.494 -10.434 8.541 1.00 0.00 H new ATOM 0 HB3 GLU A 41 14.228 -8.825 9.183 1.00 0.00 H new ATOM 0 HG2 GLU A 41 14.310 -11.365 10.849 1.00 0.00 H new ATOM 0 HG3 GLU A 41 15.653 -10.257 10.643 1.00 0.00 H new ATOM 640 N GLU A 42 12.353 -10.283 6.802 1.00 0.00 N ATOM 641 CA GLU A 42 11.953 -9.897 5.453 1.00 0.00 C ATOM 642 C GLU A 42 10.441 -9.715 5.365 1.00 0.00 C ATOM 643 O GLU A 42 9.952 -8.610 5.127 1.00 0.00 O ATOM 644 CB GLU A 42 12.411 -10.950 4.441 1.00 0.00 C ATOM 645 CG GLU A 42 13.076 -10.360 3.209 1.00 0.00 C ATOM 646 CD GLU A 42 14.511 -9.941 3.464 1.00 0.00 C ATOM 647 OE1 GLU A 42 15.372 -10.832 3.617 1.00 0.00 O ATOM 648 OE2 GLU A 42 14.772 -8.720 3.511 1.00 0.00 O ATOM 0 H GLU A 42 12.915 -11.133 6.849 1.00 0.00 H new ATOM 0 HA GLU A 42 12.430 -8.946 5.218 1.00 0.00 H new ATOM 0 HB2 GLU A 42 13.108 -11.632 4.929 1.00 0.00 H new ATOM 0 HB3 GLU A 42 11.550 -11.542 4.131 1.00 0.00 H new ATOM 0 HG2 GLU A 42 13.053 -11.093 2.403 1.00 0.00 H new ATOM 0 HG3 GLU A 42 12.504 -9.496 2.871 1.00 0.00 H new ATOM 655 N ILE A 43 9.707 -10.806 5.558 1.00 0.00 N ATOM 656 CA ILE A 43 8.251 -10.766 5.500 1.00 0.00 C ATOM 657 C ILE A 43 7.696 -9.660 6.391 1.00 0.00 C ATOM 658 O ILE A 43 6.938 -8.804 5.934 1.00 0.00 O ATOM 659 CB ILE A 43 7.634 -12.111 5.927 1.00 0.00 C ATOM 660 CG1 ILE A 43 8.136 -13.237 5.020 1.00 0.00 C ATOM 661 CG2 ILE A 43 6.115 -12.033 5.891 1.00 0.00 C ATOM 662 CD1 ILE A 43 7.570 -14.595 5.373 1.00 0.00 C ATOM 0 H ILE A 43 10.096 -11.728 5.756 1.00 0.00 H new ATOM 0 HA ILE A 43 7.982 -10.564 4.463 1.00 0.00 H new ATOM 0 HB ILE A 43 7.943 -12.327 6.950 1.00 0.00 H new ATOM 0 HG12 ILE A 43 7.879 -13.003 3.987 1.00 0.00 H new ATOM 0 HG13 ILE A 43 9.224 -13.280 5.076 1.00 0.00 H new ATOM 0 HG21 ILE A 43 5.694 -12.991 6.195 1.00 0.00 H new ATOM 0 HG22 ILE A 43 5.774 -11.254 6.573 1.00 0.00 H new ATOM 0 HG23 ILE A 43 5.787 -11.798 4.879 1.00 0.00 H new ATOM 0 HD11 ILE A 43 7.969 -15.344 4.689 1.00 0.00 H new ATOM 0 HD12 ILE A 43 7.849 -14.851 6.395 1.00 0.00 H new ATOM 0 HD13 ILE A 43 6.484 -14.569 5.289 1.00 0.00 H new ATOM 674 N GLU A 44 8.079 -9.684 7.664 1.00 0.00 N ATOM 675 CA GLU A 44 7.620 -8.682 8.618 1.00 0.00 C ATOM 676 C GLU A 44 7.863 -7.272 8.086 1.00 0.00 C ATOM 677 O GLU A 44 7.016 -6.390 8.224 1.00 0.00 O ATOM 678 CB GLU A 44 8.329 -8.862 9.962 1.00 0.00 C ATOM 679 CG GLU A 44 7.846 -10.069 10.748 1.00 0.00 C ATOM 680 CD GLU A 44 6.614 -9.768 11.579 1.00 0.00 C ATOM 681 OE1 GLU A 44 5.603 -9.317 11.000 1.00 0.00 O ATOM 682 OE2 GLU A 44 6.660 -9.985 12.808 1.00 0.00 O ATOM 0 H GLU A 44 8.706 -10.386 8.058 1.00 0.00 H new ATOM 0 HA GLU A 44 6.548 -8.818 8.761 1.00 0.00 H new ATOM 0 HB2 GLU A 44 9.401 -8.958 9.788 1.00 0.00 H new ATOM 0 HB3 GLU A 44 8.182 -7.965 10.564 1.00 0.00 H new ATOM 0 HG2 GLU A 44 7.624 -10.883 10.057 1.00 0.00 H new ATOM 0 HG3 GLU A 44 8.646 -10.416 11.403 1.00 0.00 H new ATOM 689 N ARG A 45 9.028 -7.068 7.479 1.00 0.00 N ATOM 690 CA ARG A 45 9.384 -5.766 6.928 1.00 0.00 C ATOM 691 C ARG A 45 8.402 -5.350 5.838 1.00 0.00 C ATOM 692 O ARG A 45 7.723 -4.329 5.955 1.00 0.00 O ATOM 693 CB ARG A 45 10.806 -5.800 6.364 1.00 0.00 C ATOM 694 CG ARG A 45 11.282 -4.458 5.832 1.00 0.00 C ATOM 695 CD ARG A 45 12.796 -4.414 5.704 1.00 0.00 C ATOM 696 NE ARG A 45 13.231 -3.486 4.664 1.00 0.00 N ATOM 697 CZ ARG A 45 14.443 -3.508 4.119 1.00 0.00 C ATOM 698 NH1 ARG A 45 15.334 -4.407 4.512 1.00 0.00 N ATOM 699 NH2 ARG A 45 14.764 -2.630 3.178 1.00 0.00 N ATOM 0 H ARG A 45 9.741 -7.787 7.357 1.00 0.00 H new ATOM 0 HA ARG A 45 9.337 -5.033 7.733 1.00 0.00 H new ATOM 0 HB2 ARG A 45 11.489 -6.135 7.144 1.00 0.00 H new ATOM 0 HB3 ARG A 45 10.852 -6.536 5.562 1.00 0.00 H new ATOM 0 HG2 ARG A 45 10.828 -4.270 4.859 1.00 0.00 H new ATOM 0 HG3 ARG A 45 10.949 -3.662 6.499 1.00 0.00 H new ATOM 0 HD2 ARG A 45 13.232 -4.119 6.658 1.00 0.00 H new ATOM 0 HD3 ARG A 45 13.170 -5.413 5.478 1.00 0.00 H new ATOM 0 HE ARG A 45 12.568 -2.782 4.338 1.00 0.00 H new ATOM 0 HH11 ARG A 45 15.090 -5.084 5.235 1.00 0.00 H new ATOM 0 HH12 ARG A 45 16.263 -4.421 4.092 1.00 0.00 H new ATOM 0 HH21 ARG A 45 14.081 -1.937 2.872 1.00 0.00 H new ATOM 0 HH22 ARG A 45 15.694 -2.647 2.760 1.00 0.00 H new ATOM 713 N LYS A 46 8.331 -6.146 4.777 1.00 0.00 N ATOM 714 CA LYS A 46 7.432 -5.862 3.664 1.00 0.00 C ATOM 715 C LYS A 46 5.994 -5.715 4.151 1.00 0.00 C ATOM 716 O LYS A 46 5.346 -4.697 3.906 1.00 0.00 O ATOM 717 CB LYS A 46 7.516 -6.974 2.617 1.00 0.00 C ATOM 718 CG LYS A 46 8.866 -7.058 1.925 1.00 0.00 C ATOM 719 CD LYS A 46 8.792 -7.893 0.658 1.00 0.00 C ATOM 720 CE LYS A 46 10.024 -7.695 -0.213 1.00 0.00 C ATOM 721 NZ LYS A 46 9.722 -7.902 -1.656 1.00 0.00 N ATOM 0 H LYS A 46 8.886 -6.994 4.664 1.00 0.00 H new ATOM 0 HA LYS A 46 7.742 -4.921 3.210 1.00 0.00 H new ATOM 0 HB2 LYS A 46 7.303 -7.929 3.096 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.742 -6.814 1.867 1.00 0.00 H new ATOM 0 HG2 LYS A 46 9.214 -6.054 1.681 1.00 0.00 H new ATOM 0 HG3 LYS A 46 9.598 -7.492 2.606 1.00 0.00 H new ATOM 0 HD2 LYS A 46 8.696 -8.947 0.920 1.00 0.00 H new ATOM 0 HD3 LYS A 46 7.899 -7.622 0.094 1.00 0.00 H new ATOM 0 HE2 LYS A 46 10.416 -6.689 -0.065 1.00 0.00 H new ATOM 0 HE3 LYS A 46 10.804 -8.390 0.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 10.587 -7.758 -2.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 9.372 -8.870 -1.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 8.996 -7.222 -1.960 1.00 0.00 H new ATOM 735 N VAL A 47 5.501 -6.737 4.843 1.00 0.00 N ATOM 736 CA VAL A 47 4.141 -6.720 5.367 1.00 0.00 C ATOM 737 C VAL A 47 3.874 -5.448 6.164 1.00 0.00 C ATOM 738 O VAL A 47 2.891 -4.747 5.923 1.00 0.00 O ATOM 739 CB VAL A 47 3.869 -7.941 6.265 1.00 0.00 C ATOM 740 CG1 VAL A 47 2.462 -7.881 6.838 1.00 0.00 C ATOM 741 CG2 VAL A 47 4.083 -9.231 5.488 1.00 0.00 C ATOM 0 H VAL A 47 6.023 -7.587 5.054 1.00 0.00 H new ATOM 0 HA VAL A 47 3.472 -6.754 4.507 1.00 0.00 H new ATOM 0 HB VAL A 47 4.574 -7.923 7.096 1.00 0.00 H new ATOM 0 HG11 VAL A 47 2.289 -8.752 7.470 1.00 0.00 H new ATOM 0 HG12 VAL A 47 2.349 -6.974 7.432 1.00 0.00 H new ATOM 0 HG13 VAL A 47 1.738 -7.874 6.024 1.00 0.00 H new ATOM 0 HG21 VAL A 47 3.887 -10.084 6.138 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.404 -9.260 4.636 1.00 0.00 H new ATOM 0 HG23 VAL A 47 5.112 -9.275 5.133 1.00 0.00 H new ATOM 751 N GLU A 48 4.757 -5.155 7.114 1.00 0.00 N ATOM 752 CA GLU A 48 4.616 -3.967 7.947 1.00 0.00 C ATOM 753 C GLU A 48 4.427 -2.719 7.088 1.00 0.00 C ATOM 754 O GLU A 48 3.469 -1.968 7.268 1.00 0.00 O ATOM 755 CB GLU A 48 5.842 -3.799 8.847 1.00 0.00 C ATOM 756 CG GLU A 48 5.767 -4.603 10.134 1.00 0.00 C ATOM 757 CD GLU A 48 5.023 -3.872 11.235 1.00 0.00 C ATOM 758 OE1 GLU A 48 3.786 -4.025 11.316 1.00 0.00 O ATOM 759 OE2 GLU A 48 5.677 -3.149 12.015 1.00 0.00 O ATOM 0 H GLU A 48 5.577 -5.724 7.325 1.00 0.00 H new ATOM 0 HA GLU A 48 3.731 -4.095 8.571 1.00 0.00 H new ATOM 0 HB2 GLU A 48 6.732 -4.097 8.293 1.00 0.00 H new ATOM 0 HB3 GLU A 48 5.959 -2.744 9.094 1.00 0.00 H new ATOM 0 HG2 GLU A 48 5.273 -5.554 9.936 1.00 0.00 H new ATOM 0 HG3 GLU A 48 6.777 -4.833 10.474 1.00 0.00 H new ATOM 766 N ILE A 49 5.349 -2.506 6.155 1.00 0.00 N ATOM 767 CA ILE A 49 5.285 -1.351 5.268 1.00 0.00 C ATOM 768 C ILE A 49 3.944 -1.287 4.545 1.00 0.00 C ATOM 769 O ILE A 49 3.250 -0.272 4.590 1.00 0.00 O ATOM 770 CB ILE A 49 6.417 -1.379 4.225 1.00 0.00 C ATOM 771 CG1 ILE A 49 7.780 -1.407 4.919 1.00 0.00 C ATOM 772 CG2 ILE A 49 6.313 -0.176 3.298 1.00 0.00 C ATOM 773 CD1 ILE A 49 8.893 -1.939 4.045 1.00 0.00 C ATOM 0 H ILE A 49 6.149 -3.118 5.994 1.00 0.00 H new ATOM 0 HA ILE A 49 5.400 -0.466 5.894 1.00 0.00 H new ATOM 0 HB ILE A 49 6.317 -2.285 3.627 1.00 0.00 H new ATOM 0 HG12 ILE A 49 8.034 -0.398 5.243 1.00 0.00 H new ATOM 0 HG13 ILE A 49 7.709 -2.021 5.817 1.00 0.00 H new ATOM 0 HG21 ILE A 49 7.120 -0.210 2.566 1.00 0.00 H new ATOM 0 HG22 ILE A 49 5.353 -0.197 2.781 1.00 0.00 H new ATOM 0 HG23 ILE A 49 6.391 0.741 3.882 1.00 0.00 H new ATOM 0 HD11 ILE A 49 9.830 -1.930 4.603 1.00 0.00 H new ATOM 0 HD12 ILE A 49 8.661 -2.960 3.742 1.00 0.00 H new ATOM 0 HD13 ILE A 49 8.992 -1.311 3.159 1.00 0.00 H new ATOM 785 N ASN A 50 3.584 -2.380 3.880 1.00 0.00 N ATOM 786 CA ASN A 50 2.325 -2.450 3.147 1.00 0.00 C ATOM 787 C ASN A 50 1.149 -2.097 4.053 1.00 0.00 C ATOM 788 O ASN A 50 0.196 -1.444 3.625 1.00 0.00 O ATOM 789 CB ASN A 50 2.128 -3.849 2.560 1.00 0.00 C ATOM 790 CG ASN A 50 1.872 -3.817 1.065 1.00 0.00 C ATOM 791 OD1 ASN A 50 2.547 -3.102 0.324 1.00 0.00 O ATOM 792 ND2 ASN A 50 0.894 -4.595 0.617 1.00 0.00 N ATOM 0 H ASN A 50 4.146 -3.230 3.834 1.00 0.00 H new ATOM 0 HA ASN A 50 2.366 -1.725 2.334 1.00 0.00 H new ATOM 0 HB2 ASN A 50 3.013 -4.453 2.762 1.00 0.00 H new ATOM 0 HB3 ASN A 50 1.290 -4.335 3.059 1.00 0.00 H new ATOM 0 HD21 ASN A 50 0.675 -4.617 -0.379 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.361 -5.171 1.269 1.00 0.00 H new ATOM 799 N ARG A 51 1.223 -2.532 5.307 1.00 0.00 N ATOM 800 CA ARG A 51 0.165 -2.263 6.273 1.00 0.00 C ATOM 801 C ARG A 51 0.030 -0.765 6.528 1.00 0.00 C ATOM 802 O ARG A 51 -1.036 -0.182 6.323 1.00 0.00 O ATOM 803 CB ARG A 51 0.448 -2.991 7.588 1.00 0.00 C ATOM 804 CG ARG A 51 -0.705 -2.935 8.576 1.00 0.00 C ATOM 805 CD ARG A 51 -0.488 -3.888 9.741 1.00 0.00 C ATOM 806 NE ARG A 51 -1.365 -3.584 10.868 1.00 0.00 N ATOM 807 CZ ARG A 51 -1.509 -4.379 11.923 1.00 0.00 C ATOM 808 NH1 ARG A 51 -0.837 -5.519 11.994 1.00 0.00 N ATOM 809 NH2 ARG A 51 -2.326 -4.032 12.909 1.00 0.00 N ATOM 0 H ARG A 51 2.005 -3.072 5.677 1.00 0.00 H new ATOM 0 HA ARG A 51 -0.773 -2.630 5.857 1.00 0.00 H new ATOM 0 HB2 ARG A 51 0.681 -4.034 7.373 1.00 0.00 H new ATOM 0 HB3 ARG A 51 1.334 -2.556 8.051 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -0.814 -1.918 8.952 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -1.635 -3.188 8.066 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -0.665 -4.911 9.410 1.00 0.00 H new ATOM 0 HD3 ARG A 51 0.551 -3.833 10.065 1.00 0.00 H new ATOM 0 HE ARG A 51 -1.896 -2.714 10.844 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -0.208 -5.788 11.238 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -0.949 -6.128 12.805 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -2.844 -3.155 12.857 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -2.436 -4.642 13.719 1.00 0.00 H new ATOM 823 N LYS A 52 1.117 -0.146 6.976 1.00 0.00 N ATOM 824 CA LYS A 52 1.121 1.285 7.259 1.00 0.00 C ATOM 825 C LYS A 52 0.791 2.088 6.005 1.00 0.00 C ATOM 826 O LYS A 52 0.295 3.212 6.090 1.00 0.00 O ATOM 827 CB LYS A 52 2.485 1.712 7.807 1.00 0.00 C ATOM 828 CG LYS A 52 3.628 1.492 6.832 1.00 0.00 C ATOM 829 CD LYS A 52 4.789 2.432 7.112 1.00 0.00 C ATOM 830 CE LYS A 52 5.332 2.243 8.520 1.00 0.00 C ATOM 831 NZ LYS A 52 6.809 2.420 8.574 1.00 0.00 N ATOM 0 H LYS A 52 2.007 -0.613 7.151 1.00 0.00 H new ATOM 0 HA LYS A 52 0.356 1.485 8.009 1.00 0.00 H new ATOM 0 HB2 LYS A 52 2.445 2.768 8.075 1.00 0.00 H new ATOM 0 HB3 LYS A 52 2.689 1.158 8.723 1.00 0.00 H new ATOM 0 HG2 LYS A 52 3.971 0.459 6.899 1.00 0.00 H new ATOM 0 HG3 LYS A 52 3.273 1.645 5.813 1.00 0.00 H new ATOM 0 HD2 LYS A 52 5.584 2.256 6.388 1.00 0.00 H new ATOM 0 HD3 LYS A 52 4.463 3.464 6.982 1.00 0.00 H new ATOM 0 HE2 LYS A 52 4.856 2.958 9.192 1.00 0.00 H new ATOM 0 HE3 LYS A 52 5.072 1.247 8.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 7.140 2.283 9.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 7.265 1.722 7.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 7.056 3.379 8.256 1.00 0.00 H new ATOM 845 N ARG A 53 1.066 1.504 4.844 1.00 0.00 N ATOM 846 CA ARG A 53 0.798 2.166 3.573 1.00 0.00 C ATOM 847 C ARG A 53 -0.703 2.256 3.313 1.00 0.00 C ATOM 848 O ARG A 53 -1.255 3.347 3.168 1.00 0.00 O ATOM 849 CB ARG A 53 1.480 1.416 2.428 1.00 0.00 C ATOM 850 CG ARG A 53 1.998 2.326 1.326 1.00 0.00 C ATOM 851 CD ARG A 53 3.130 1.672 0.549 1.00 0.00 C ATOM 852 NE ARG A 53 4.414 1.813 1.231 1.00 0.00 N ATOM 853 CZ ARG A 53 5.054 2.970 1.361 1.00 0.00 C ATOM 854 NH1 ARG A 53 4.532 4.080 0.860 1.00 0.00 N ATOM 855 NH2 ARG A 53 6.219 3.017 1.995 1.00 0.00 N ATOM 0 H ARG A 53 1.474 0.573 4.757 1.00 0.00 H new ATOM 0 HA ARG A 53 1.202 3.177 3.627 1.00 0.00 H new ATOM 0 HB2 ARG A 53 2.311 0.836 2.829 1.00 0.00 H new ATOM 0 HB3 ARG A 53 0.774 0.706 1.999 1.00 0.00 H new ATOM 0 HG2 ARG A 53 1.184 2.574 0.645 1.00 0.00 H new ATOM 0 HG3 ARG A 53 2.347 3.263 1.760 1.00 0.00 H new ATOM 0 HD2 ARG A 53 2.909 0.614 0.407 1.00 0.00 H new ATOM 0 HD3 ARG A 53 3.195 2.120 -0.443 1.00 0.00 H new ATOM 0 HE ARG A 53 4.843 0.978 1.629 1.00 0.00 H new ATOM 0 HH11 ARG A 53 3.636 4.048 0.373 1.00 0.00 H new ATOM 0 HH12 ARG A 53 5.026 4.967 0.961 1.00 0.00 H new ATOM 0 HH21 ARG A 53 6.623 2.165 2.383 1.00 0.00 H new ATOM 0 HH22 ARG A 53 6.710 3.906 2.095 1.00 0.00 H new ATOM 869 N LEU A 54 -1.358 1.101 3.254 1.00 0.00 N ATOM 870 CA LEU A 54 -2.795 1.049 3.011 1.00 0.00 C ATOM 871 C LEU A 54 -3.559 1.806 4.093 1.00 0.00 C ATOM 872 O LEU A 54 -4.552 2.475 3.811 1.00 0.00 O ATOM 873 CB LEU A 54 -3.271 -0.404 2.959 1.00 0.00 C ATOM 874 CG LEU A 54 -2.920 -1.180 1.689 1.00 0.00 C ATOM 875 CD1 LEU A 54 -2.921 -2.676 1.959 1.00 0.00 C ATOM 876 CD2 LEU A 54 -3.893 -0.838 0.569 1.00 0.00 C ATOM 0 H LEU A 54 -0.917 0.189 3.371 1.00 0.00 H new ATOM 0 HA LEU A 54 -2.993 1.526 2.051 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -2.849 -0.934 3.813 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -4.354 -0.415 3.080 1.00 0.00 H new ATOM 0 HG LEU A 54 -1.918 -0.889 1.375 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -2.669 -3.211 1.043 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -2.185 -2.907 2.729 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -3.910 -2.984 2.299 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -3.628 -1.399 -0.327 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -4.906 -1.099 0.875 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -3.842 0.230 0.356 1.00 0.00 H new ATOM 888 N GLU A 55 -3.086 1.698 5.330 1.00 0.00 N ATOM 889 CA GLU A 55 -3.724 2.375 6.454 1.00 0.00 C ATOM 890 C GLU A 55 -3.614 3.890 6.310 1.00 0.00 C ATOM 891 O GLU A 55 -4.621 4.590 6.213 1.00 0.00 O ATOM 892 CB GLU A 55 -3.089 1.929 7.773 1.00 0.00 C ATOM 893 CG GLU A 55 -3.664 0.633 8.318 1.00 0.00 C ATOM 894 CD GLU A 55 -3.239 0.361 9.747 1.00 0.00 C ATOM 895 OE1 GLU A 55 -2.293 1.025 10.221 1.00 0.00 O ATOM 896 OE2 GLU A 55 -3.851 -0.515 10.393 1.00 0.00 O ATOM 0 H GLU A 55 -2.264 1.149 5.580 1.00 0.00 H new ATOM 0 HA GLU A 55 -4.780 2.104 6.457 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -2.016 1.807 7.627 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -3.222 2.716 8.515 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -4.752 0.674 8.268 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -3.347 -0.195 7.685 1.00 0.00 H new ATOM 903 N VAL A 56 -2.382 4.389 6.297 1.00 0.00 N ATOM 904 CA VAL A 56 -2.139 5.821 6.164 1.00 0.00 C ATOM 905 C VAL A 56 -2.730 6.361 4.867 1.00 0.00 C ATOM 906 O VAL A 56 -3.043 7.547 4.762 1.00 0.00 O ATOM 907 CB VAL A 56 -0.632 6.140 6.200 1.00 0.00 C ATOM 908 CG1 VAL A 56 -0.395 7.624 5.965 1.00 0.00 C ATOM 909 CG2 VAL A 56 -0.026 5.697 7.523 1.00 0.00 C ATOM 0 H VAL A 56 -1.537 3.823 6.377 1.00 0.00 H new ATOM 0 HA VAL A 56 -2.626 6.304 7.011 1.00 0.00 H new ATOM 0 HB VAL A 56 -0.141 5.587 5.399 1.00 0.00 H new ATOM 0 HG11 VAL A 56 0.675 7.831 5.994 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -0.793 7.906 4.990 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -0.897 8.200 6.742 1.00 0.00 H new ATOM 0 HG21 VAL A 56 1.039 5.930 7.532 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -0.519 6.221 8.342 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -0.163 4.623 7.645 1.00 0.00 H new ATOM 919 N ASP A 57 -2.882 5.483 3.882 1.00 0.00 N ATOM 920 CA ASP A 57 -3.438 5.871 2.591 1.00 0.00 C ATOM 921 C ASP A 57 -4.934 6.148 2.704 1.00 0.00 C ATOM 922 O ASP A 57 -5.387 7.268 2.470 1.00 0.00 O ATOM 923 CB ASP A 57 -3.187 4.775 1.553 1.00 0.00 C ATOM 924 CG ASP A 57 -1.825 4.899 0.898 1.00 0.00 C ATOM 925 OD1 ASP A 57 -0.939 5.550 1.490 1.00 0.00 O ATOM 926 OD2 ASP A 57 -1.646 4.346 -0.208 1.00 0.00 O ATOM 0 H ASP A 57 -2.628 4.498 3.953 1.00 0.00 H new ATOM 0 HA ASP A 57 -2.941 6.786 2.270 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -3.269 3.799 2.032 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -3.961 4.820 0.787 1.00 0.00 H new ATOM 931 N TYR A 58 -5.695 5.120 3.064 1.00 0.00 N ATOM 932 CA TYR A 58 -7.140 5.252 3.205 1.00 0.00 C ATOM 933 C TYR A 58 -7.493 6.397 4.149 1.00 0.00 C ATOM 934 O TYR A 58 -8.505 7.074 3.972 1.00 0.00 O ATOM 935 CB TYR A 58 -7.744 3.945 3.722 1.00 0.00 C ATOM 936 CG TYR A 58 -7.634 2.798 2.743 1.00 0.00 C ATOM 937 CD1 TYR A 58 -7.949 2.971 1.401 1.00 0.00 C ATOM 938 CD2 TYR A 58 -7.214 1.541 3.160 1.00 0.00 C ATOM 939 CE1 TYR A 58 -7.850 1.926 0.504 1.00 0.00 C ATOM 940 CE2 TYR A 58 -7.111 0.490 2.270 1.00 0.00 C ATOM 941 CZ TYR A 58 -7.431 0.687 0.943 1.00 0.00 C ATOM 942 OH TYR A 58 -7.330 -0.356 0.051 1.00 0.00 O ATOM 0 H TYR A 58 -5.335 4.187 3.263 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.557 5.474 2.223 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -7.247 3.667 4.651 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -8.795 4.109 3.960 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -8.277 3.940 1.053 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -6.964 1.383 4.199 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -8.099 2.078 -0.536 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -6.782 -0.480 2.611 1.00 0.00 H new ATOM 0 HH TYR A 58 -7.115 -0.006 -0.839 1.00 0.00 H new ATOM 952 N GLY A 59 -6.648 6.608 5.154 1.00 0.00 N ATOM 953 CA GLY A 59 -6.887 7.672 6.112 1.00 0.00 C ATOM 954 C GLY A 59 -7.266 7.145 7.482 1.00 0.00 C ATOM 955 O GLY A 59 -7.839 7.869 8.297 1.00 0.00 O ATOM 0 H GLY A 59 -5.803 6.062 5.322 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -5.991 8.287 6.198 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -7.683 8.318 5.742 1.00 0.00 H new ATOM 959 N LEU A 60 -6.949 5.880 7.736 1.00 0.00 N ATOM 960 CA LEU A 60 -7.262 5.255 9.016 1.00 0.00 C ATOM 961 C LEU A 60 -6.278 5.698 10.093 1.00 0.00 C ATOM 962 O LEU A 60 -6.664 5.952 11.235 1.00 0.00 O ATOM 963 CB LEU A 60 -7.238 3.732 8.882 1.00 0.00 C ATOM 964 CG LEU A 60 -8.152 3.137 7.811 1.00 0.00 C ATOM 965 CD1 LEU A 60 -8.125 1.618 7.869 1.00 0.00 C ATOM 966 CD2 LEU A 60 -9.574 3.654 7.977 1.00 0.00 C ATOM 0 H LEU A 60 -6.475 5.267 7.072 1.00 0.00 H new ATOM 0 HA LEU A 60 -8.262 5.571 9.312 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -6.215 3.422 8.670 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -7.510 3.299 9.844 1.00 0.00 H new ATOM 0 HG LEU A 60 -7.785 3.449 6.833 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -8.782 1.213 7.099 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -7.107 1.265 7.700 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -8.466 1.285 8.849 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -10.211 3.220 7.206 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -9.951 3.373 8.960 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -9.580 4.740 7.884 1.00 0.00 H new ATOM 978 N SER A 61 -5.005 5.792 9.722 1.00 0.00 N ATOM 979 CA SER A 61 -3.964 6.203 10.657 1.00 0.00 C ATOM 980 C SER A 61 -3.205 7.415 10.126 1.00 0.00 C ATOM 981 O SER A 61 -2.284 7.914 10.771 1.00 0.00 O ATOM 982 CB SER A 61 -2.992 5.049 10.912 1.00 0.00 C ATOM 983 OG SER A 61 -2.327 5.207 12.153 1.00 0.00 O ATOM 0 H SER A 61 -4.670 5.589 8.780 1.00 0.00 H new ATOM 0 HA SER A 61 -4.443 6.479 11.597 1.00 0.00 H new ATOM 0 HB2 SER A 61 -3.535 4.104 10.905 1.00 0.00 H new ATOM 0 HB3 SER A 61 -2.259 5.002 10.107 1.00 0.00 H new ATOM 0 HG SER A 61 -2.026 6.135 12.247 1.00 0.00 H new